MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01291803

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S₃

SMILES:

s1c(ccc1S(=O)(=O)NC(=S)Nc1ccccc1)C

InChI:

InChI=1/C12H12N2O2S3/c1-9-7-8-11(18-9)19(15,16)14-12(17)13-10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1545 kcal/mol

Physical Properties
Molecular Weight: 312.438 g/mol	logS: -4.78861	SlogP: 2.73182	Reactive groups: 0

Topological Properties
Globularity: 0.12136	Sterimol/B1: 2.10786	Sterimol/B2: 3.83292	Sterimol/B3: 4.00404
Sterimol/B4: 8.07391	Sterimol/L: 13.1752

Surface and Volume Properties
Accessible surface: 504.744	Positive charged surface: 245.682	Negative charged surface: 259.062	Volume: 257.25
Hydrophobic surface: 369.734	Hydrophilic surface: 135.01

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.